N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride

C25H32ClN3O4S2 — CID 71677105

IUPACN-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C25H31N3O4S2.ClH/c1-21-8-12-24(13-9-21)33(29,30)26-16-18-28(20-23-6-4-3-5-7-23)19-17-27-34(31,32)25-14-10-22(2)11-15-25;/h3-15,26-27H,16-20H2,1-2H3;1H
InChIKeyKRJDVJGUQAWBOQ-UHFFFAOYSA-N
MW538.14 g/mol
LogP3.48
Rot. Bonds12

About N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride

N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 71677105) has the molecular formula C25H32ClN3O4S2 and a molecular weight of 538.14 g/mol. Its IUPAC name is N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride
PubChem CID71677105
Molecular FormulaC25H32ClN3O4S2
Molecular Weight538.14 g/mol
Exact Mass537.15
IUPAC NameN-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C25H31N3O4S2.ClH/c1-21-8-12-24(13-9-21)33(29,30)26-16-18-28(20-23-6-4-3-5-7-23)19-17-27-34(31,32)25-14-10-22(2)11-15-25;/h3-15,26-27H,16-20H2,1-2H3;1H
InChIKeyKRJDVJGUQAWBOQ-UHFFFAOYSA-N
XLogP3.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.14
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-(benzenesulfonamido)propyl-benzylamino]propyl]benzenesulfonamide
CID 11584206
N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209
N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide
CID 88938847
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
CID 3989859
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
4-methyl-N-[2-[(3-methylphenyl)methyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 113066743
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride (CID 71677105) is N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1.Cl.
What is the InChIKey of N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is KRJDVJGUQAWBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S2.ClH/c1-21-8-12-24(13-9-21)33(29,30)26-16-18-28(20-23-6-4-3-5-7-23)19-17-27-34(31,32)25-14-10-22(2)11-15-25;/h3-15,26-27H,16-20H2,1-2H3;1H.
What are the key properties of N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride?
N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 538.14 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 71677105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).